N-(2-{1-[6-(azepan-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}ethyl)acetamide

• ChemBase编号: 827042
• 分子式: C19H29N7O2
• 平均质量: 387.47926
• 单一同位素质量: 387.2382732
• SMILES: n1c2c(nc(c1N1CCCCCC1)N1CCC(CC1)CCNC(=O)C)non2
• Canonical SMILES: CC(=O)NCCC1CCN(CC1)c1nc2nonc2nc1N1CCCCCC1
• InChI: InChI=1S/C19H29N7O2/c1-14(27)20-9-6-15-7-12-26(13-8-15)19-18(25-10-4-2-3-5-11-25)21-16-17(22-19)24-28-23-16/h15H,2-13H2,1H3,(H,20,27)
• InChIKey: UDYWBOHNZXBKDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[6-(azepan-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{1-[6-(azepan-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}ethyl)acetamide
• 别名: N-(2-{1-[6-(1-azepanyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-4-piperidinyl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.439474
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0951104
• LogD (pH = 7.4): 2.0951104
• Log P: 2.0951104
• 摩尔折射率: 111.5154 cm^3
• 极化性: 39.5795 Å^3
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.38
• LOG S: -4.28
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 5